基于国产c86处理器的CP2K软件移植与优化  

CP2K Software Porting and Optimization Based on Domestic c86 Processor

作　　者：范黎林[1,2,3] 乔一航 李俊飞 柴旭清 崔容培[1,2,3] 韩秉豫 FAN Lilin;QIAO Yihang;LI Junfei;CHAI Xuqing;CUI Rongpei;HAN Bingyu(School of Computer and Information Engineering,Henan Normal University,Xinxiang,Henan 453007,China;High Performance Computing Center,Henan Normal University,Xinxiang,Henan 453007,China;Engineering Laboratory of Intelligent Business and Internet of Things Technology,Xinxiang,Henan 453007,China;School of Computer Science and Technology,University of Chinese Academy of Sciences,Beijing 100049,China;College of Software,Henan Normal University,Xinxiang,Henan 453007,China)

机构地区：[1]河南师范大学计算机与信息工程学院,河南新乡453007 [2]河南师范大学高性能计算中心,河南新乡453007 [3]智慧商务与物联网技术河南省工程实验室,河南新乡453007 [4]中国科学院大学计算机科学与技术学院,北京100049 [5]河南师范大学软件学院,河南新乡453007

出　　处：《计算机科学》2023年第6期58-65,共8页Computer Science

基　　金：光合基金B类(20210702202107022768,20210702202107022686);河南省高等教育教学改革研究与实践立项项目(2021SJGLX354);中国高校产学研创新基金-新一代信息技术创新项目资助课题计划书(2020ITA07040);产学合作协同育人项目(202102089014,202102533043)。

摘　　要：CP2K是目前运行最快的开源第一性原理材料计算和模拟软件,源码中调用协处理器的部分基于CUDA架构编写。因平台底层硬件架构和编译环境不同,原生的CP2K软件无法调用国产c86处理器平台上的DCU,因此不能实现跨平台应用。为解决该问题,提出了一种CP2K面向该平台的移植方案。该方案的核心思想为:对CP2K软件中主要基于CUDA接口实现的DBCSR库进行代码分析,拆解对应结构体和类的封装方式,并基于HIP的编程标准对其进行实现和封装。在国产c86处理器平台上编译安装HIP版的DBCSR库,链接CP2K软件,最终实现运行DCU版的CP2K软件。后续选取两个测试算例,基于编译级与运行级对其进行优化实验。实验发现,删除CP2K脚本链自动安装的FFTW库可提高计算结果精度。实验结果表明,所使用的优化方法可显著提升CP2K软件的计算效率和计算准确性,为实现开源软件面向国产平台的移植优化和国产化替代做出贡献。CP2K is currently the fastest open source first-principles materials calculation and simulation software,and the part of the source code that calls the coprocessor is written based on the CUDA architecture.Due to the different underlying hardware architecture and compilation environment of the platform,the native CP2K software cannot call the DCU on the domestic c86 processor platform to achieve cross-platform applications.In order to solve this problem,a CP2K porting scheme for this platform is proposed.The core idea is to analyze the code of the DBCSR library mainly based on the CUDA interface in CP2K software,disassemble the encapsulation method of the corresponding structure and class,and implement and package it based on the programming standard of HIP.The DBCSR library of HIP version is compiled and installed on the domestic c86 processor platform,and the CP2K software is linked to finally realize the CP2K software running the DCU version.Then,two test studies are selected and optimized based on the compilation level and run-level.It is found that removing the FFTW library automatically installed by CP2K script chain can improve the accuracy of calculation results.Experimental results show that the optimized method used can significantly improve the computational efficiency and calculation accuracy of CP2K software,and contribute to the porting optimization and localization of open source software for domestic platforms.

关 键 词：CP2K DBCSR 编译优化 MPI运行优化 HIP移植 JIT编译 

分 类 号：TP391[自动化与计算机技术—计算机应用技术]